GENERAL INFO

Title: 000257713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F12O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.47950885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4885 -0.5704 1.3870 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6629 -127.3188 -128.2742 -3.0144 -6.8432 -1.2521

JOB |

Energies

Energy Value Units
SCF Done: -1619.47958158 Eh
Zero-point correction 0.172601 Eh
Thermal correction to Energy 0.195906 Eh
Thermal correction to Enthalpy 0.196850 Eh
Thermal correction to Gibbs Free Energy 0.119833 Eh
Sum of electronic and zero-point Energies -1619.306980 Eh
Sum of electronic and thermal Energies -1619.283676 Eh
Sum of electronic and thermal Enthalpies -1619.282732 Eh
Sum of electronic and thermal Free Energies -1619.359749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5419 0.1318 1.3222 4.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4040 -127.8832 -127.8087 -5.6241 -5.1923 -1.1701

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